Materials Data on Al5W by Materials Project

Abstract

Al5W crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to twelve Al atoms to form WAl12 cuboctahedra that share corners with six equivalent WAl12 cuboctahedra, corners with twelve AlAl9W3 cuboctahedra, edges with six equivalent WAl12 cuboctahedra, and faces with eight AlAl9W3 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) W–Al bond lengths. In the second W site, W is bonded to twelve Al atoms to form WAl12 cuboctahedra that share corners with six equivalent WAl12 cuboctahedra, corners with twelve AlAl9W3 cuboctahedra, edges with six equivalent WAl12 cuboctahedra, and faces with eight AlAl9W3 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) W–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three equivalent W and nine Al atoms to form distorted AlAl9W3 cuboctahedra that share corners with nine WAl12 cuboctahedra, corners with nine equivalent AlAl9W3 cuboctahedra, edges with six equivalent AlAl9W3 cuboctahedra, faces with three equivalent WAl12 cuboctahedra, and faces with five AlAl9W3 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded to three equivalent W and nine Al atoms to form distorted AlAl9W3 cuboctahedra that share corners with three equivalent WAl12 cuboctahedra, corners with fifteen AlAl9W3 cuboctahedra, edges with six equivalent AlAl9W3 cuboctahedra, faces with three equivalent AlAl9W3 cuboctahedra, and faces with five WAl12 cuboctahedra. All Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to two W and four Al atoms.